N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 647923
• 分子式: C17H19N5O2S2
• 平均质量: 389.49506
• 单一同位素质量: 389.09801687
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCCCc2nc(c(s2)C)C)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H19N5O2S2/c1-9-10(2)26-14(20-9)5-4-6-18-16(23)12-7-19-15(22-17(12)24)13-8-25-11(3)21-13/h7-8H,4-6H2,1-3H3,(H,18,23)(H,19,22,24)
• InChIKey: WBEWBWWIAQXIPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• 别名: N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.594434
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4019003
• LogD (pH = 7.4): 3.4028666
• Log P: 3.403152
• 摩尔折射率: 111.9302 cm^3
• 极化性: 38.317303 Å^3
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.18
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 6